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1-(2-Amino-1,3-benzothiazol-6-yl)ethanone
CC(=O)c1ccc2c(c1)sc(n2)N
InChI=1S/C9H8N2OS/c1-5(12)6-2-3-7-8(4-6)13-9(10)11-7/h2-4H,1H3,(H2,10,11)
OKAQYTQTHTXQQH-UHFFFAOYSA-N
CSID:3072695, http://www.chemspider.com/Chemical-Structure.3072695.html (accessed 04:42, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 357.00 (Adapted Stein & Brown method) Melting Pt (deg C): 133.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.38E-006 (Modified Grain method) Subcooled liquid VP: 9E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1752 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37312 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.41E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.065E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -11.006 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.686 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4291 Biowin2 (Non-Linear Model) : 0.1110 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6169 (weeks-months) Biowin4 (Primary Survey Model) : 3.4398 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1253 Biowin6 (MITI Non-Linear Model): 0.0458 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1995 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.012 Pa (9E-005 mm Hg) Log Koa (Koawin est ): 12.686 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00025 Octanol/air (Koa) model: 1.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00895 Mackay model : 0.0196 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.3685 E-12 cm3/molecule-sec Half-Life = 0.259 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.103 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0143 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 450.5 Log Koc: 2.654 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = -0.244 (BCF = 0.5696) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 2.41E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.368E+009 hours (1.403E+008 days) Half-Life from Model Lake : 3.675E+010 hours (1.531E+009 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.63e-006 6.21 1000 Water 29.3 900 1000 Soil 70.6 1.8e+003 1000 Sediment 0.0833 8.1e+003 0 Persistence Time: 1.26e+003 hr
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